| Structure info | |
|---|---|
| Layer group | pman |
| Layer group number | 42 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.068 |
| Heat of formation [eV/atom] | -0.098 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.253 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 42 |
| Layer group | pman |
| Space group number (bulk in AA-stacking) | 53 |
| Space group (bulk in AA-stacking) | Pmna |
| Point group | mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | I6Cu6 |
| Stoichiometry | AB |
| Number of atoms | 12 |
| Unit cell area [Å2] | 46.787 |
| Thickness [Å] | 5.116 |
| Cu6I6 (6CuI-3) | |
|---|---|
| Heat of formation [eV/atom] | -0.10 |
| Energy above convex hull [eV/atom] | 0.07 |
| Monolayers from C2DB | |
|---|---|
| Cu2I2 (2CuI-1) | -0.17 eV/atom |
| Cu2I2 (2CuI-2) | -0.16 eV/atom |
| Cu3I3 (3CuI-1) | -0.15 eV/atom |
| Cu5I5 (5CuI-1) | -0.14 eV/atom |
| Cu6I6 (6CuI-1) | -0.14 eV/atom |
| Cu4I4 (4CuI-1) | -0.13 eV/atom |
| CuI2 (1CuI2-1) | -0.13 eV/atom |
| Cu2I3 (1Cu2I3-1) | -0.12 eV/atom |
| Cu4I6 (2Cu2I3-1) | -0.12 eV/atom |
| Cu3I6 (3CuI2-1) | -0.11 eV/atom |
| Cu9I11 (1Cu9I11-1) | -0.10 eV/atom |
| Cu6I6 (6CuI-2) | -0.10 eV/atom |
| Cu3I3 (3CuI-2) | -0.10 eV/atom |
| Cu6I6, (6CuI-3) | -0.10 eV/atom |
| Cu3I3 (3CuI-3) | -0.10 eV/atom |
| Cu3I3 (3CuI-4) | -0.09 eV/atom |
| Cu2I4 (2CuI2-1) | -0.09 eV/atom |
| Cu3I5 (1Cu3I5-1) | -0.09 eV/atom |
| Cu4I4 (4CuI-2) | -0.09 eV/atom |
| CuI (1CuI-1) | -0.08 eV/atom |
| Cu4I8 (4CuI2-1) | -0.08 eV/atom |
| Cu4I8 (4CuI2-2) | -0.08 eV/atom |
| Cu3I4 (1Cu3I4-1) | -0.07 eV/atom |
| Cu2I4 (2CuI2-2) | -0.06 eV/atom |
| Cu4I6 (2Cu2I3-2) | -0.05 eV/atom |
| CuI2 (1CuI2-2) | -0.05 eV/atom |
| Cu2I5 (1Cu2I5-1) | -0.03 eV/atom |
| Cu2I6 (2CuI3-1) | 0.05 eV/atom |
| CuI2 (1CuI2-3) | 0.09 eV/atom |
| Cu2I6 (2CuI3-2) | 0.10 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.30 |
| Cij (N/m) | xx | yy | xy |
| xx | 9.73 | 5.12 | -0.01 |
| yy | 4.68 | 12.80 | -0.02 |
| xy | 0.00 | 0.00 | 10.14 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 6.13 N/m |
| Eigenvalue 1 | 10.14 N/m |
| Eigenvalue 2 | 16.40 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.253 |
| Direct band gap (PBE) | 1.253 |
| Valence band maximum wrt. vacuum (PBE) | -4.927 |
| Conduction band minimum wrt. vacuum (PBE) | -3.674 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | I | -0.28 |
| 1 | I | -0.28 |
| 2 | I | -0.28 |
| 3 | I | -0.28 |
| 4 | I | -0.34 |
| 5 | I | -0.34 |
| 6 | Cu | 0.31 |
| 7 | Cu | 0.31 |
| 8 | Cu | 0.31 |
| 9 | Cu | 0.31 |
| 10 | Cu | 0.28 |
| 11 | Cu | 0.28 |
| Miscellaneous details | |
|---|---|
| Unique ID | 6CuI-3 |
| Number of atoms | 12 |
| Number of species | 2 |
| Formula | I6Cu6 |
| Reduced formula | ICu |
| Stoichiometry | AB |
| Unit cell area [Å2] | 46.787 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/CuI/Cu6I6-2f5cb204696a |
| Old uid | Cu6I6-231822de8dae |
| Space group (bulk in AA-stacking) | Pmna |
| Space group number (bulk in AA-stacking) | 53 |
| Point group | mmm |
| Inversion symmetry | Yes |
| Layer group number | 42 |
| Layer group | pman |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 5.116 |
| Structure origin | Wang23 |
| Miscellaneous details | |
|---|---|
| Band gap (PBE) [eV] | 1.253 |
| Direct band gap (PBE) [eV] | 1.253 |
| gap_dir_nosoc | 1.324 |
| Vacuum level [eV] | 3.158 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.301 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.927 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.674 |
| minhessianeig | -0.305 |
| Dynamically stable | No |
| Energy [eV] | -32.109 |
| Magnetic | No |
| Total magnetic moment [μB] | 0.000 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| Energy above convex hull [eV/atom] | 0.068 |
| Heat of formation [eV/atom] | -0.098 |
